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Rb2Pu2PdSe6

Alexandria ALEX

Alex-ID: agm004584126 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Pu2PdSe6
Alex-ID
agm004584126
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.43
ų
Cell a
6.9676
Å
Cell b
6.9676
Å
Cell c
8.5677
Å
α angle
98.07
°
β angle
98.07
°
γ angle
119.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Pu2PdSe6
Rb
2.00 · 18.2%
Pu
2.00 · 18.2%
Pd
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-1.0601
eV/atom
Corrected total energy
-68.3967
eV
Raw total energy
-68.3967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
16.9976
Total magnetisation
9.8486
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb2PdSe4 PuSe2 RbPuSe2 Rb2Pd3Se4

Computed at

2022-06-24 22:36:59.081997

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004584126).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004584126
data_agm004584126
_cell_length_a     6.96757
_cell_length_b     6.96757
_cell_length_c     8.56771
_cell_angle_alpha  98.06787
_cell_angle_beta   98.06787
_cell_angle_gamma  119.30591
_cell_volume       348.43006
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.83045 0.16955 0.00000 1.00000
  Rb2 Rb 0.16955 0.83045 0.00000 1.00000
  Pu1 Pu 0.33190 0.66810 0.50000 1.00000
  Pu2 Pu 0.66810 0.33190 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75222 0.75222 0.68308 1.00000
  Se2 Se 0.06789 0.38118 0.68787 1.00000
  Se3 Se 0.24778 0.24778 0.31692 1.00000
  Se4 Se 0.38118 0.06789 0.68787 1.00000
  Se5 Se 0.93211 0.61882 0.31213 1.00000
  Se6 Se 0.61882 0.93211 0.31213 1.00000
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